Molecule

ID:36088

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO₂
Molecular Mass
251.70876
Exact Mass
251.07130637
Charge
0
InChI
InChI=1S/C13H14ClNO2/c1-4-17-13(16)12-8(2)10-7-9(14)5-6-11(10)15(12)3/h5-7H,4H2,1-3H3
InChIKey
KBTADIMUUPPIHW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)c2c(n1C)ccc(c2)Cl
Isomeric Smiles
n1(c(c(C)c2c1ccc(c2)Cl)C(=O)OCC)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.693436
LogD (pH = 7.4)
3.693436
Log P
3.693436
Molar Refractivity
68.5386
Polarizability
27.188465
Polar Surface Area
31.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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